N-(3-chloro-4-fluorophenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide

• ChemBase编号: 548600
• 分子式: C16H21ClFN3O3
• 平均质量: 357.8076432
• 单一同位素质量: 357.12554745
• SMILES: C(=O)(N1CCN([C@@H]2[C@@H](O)COC2)CCC1)Nc1cc(c(cc1)F)Cl
• Canonical SMILES: O[C@H]1COC[C@@H]1N1CCCN(CC1)C(=O)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C16H21ClFN3O3/c17-12-8-11(2-3-13(12)18)19-16(23)21-5-1-4-20(6-7-21)14-9-24-10-15(14)22/h2-3,8,14-15,22H,1,4-7,9-10H2,(H,19,23)/t14-,15-/m0/s1
• InChIKey: DDPJBXDHQADMBA-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-fluorophenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• IUPAC传统名: N-(3-chloro-4-fluorophenyl)-4-[(3S,4R)-4-hydroxyoxolan-3-yl]-1,4-diazepane-1-carboxamide
• 别名: N-(3-chloro-4-fluorophenyl)-4-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-1,4-diazepane-1-carboxamide

理论计算性质

JChem

• 极化性: 34.148228 Å^3
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.235821
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6578421
• LogD (pH = 7.4): 0.91247267
• Log P: 1.1895204
• 摩尔折射率: 90.035 cm^3

Provided by Chembridge

• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.93